6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol

C21H19FN4O2 — CID 154677041

IUPAC6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@@]12C=C[C@@H](N1)[C@H](F)[C@@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C21H19FN4O2/c1-21-4-2-15(26-21)20(22)18(8-21)28-19-11-24-16(10-25-19)14-6-12-3-5-23-9-13(12)7-17(14)27/h2-7,9-11,15,18,20,26-27H,8H2,1H3/t15-,18+,20+,21+/m1/s1
InChIKeyBUMWVOJQNPTTMJ-KYPFXXDHSA-N
MW378.41 g/mol
LogP3.17
Rot. Bonds3

About 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677041) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677041
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
SMILESC[C@@]12C=C[C@@H](N1)[C@H](F)[C@@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2
InChIInChI=1S/C21H19FN4O2/c1-21-4-2-15(26-21)20(22)18(8-21)28-19-11-24-16(10-25-19)14-6-12-3-5-23-9-13(12)7-17(14)27/h2-7,9-11,15,18,20,26-27H,8H2,1H3/t15-,18+,20+,21+/m1/s1
InChIKeyBUMWVOJQNPTTMJ-KYPFXXDHSA-N
XLogP3.17
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol with MolForge

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Related Compounds

[3-Methoxy-4-[6-(piperidin-4-ylmethoxy)-3-pyridin-4-ylpyrazin-2-yl]phenyl]methanamine
CID 164616014
6-[5-[1-[(1S,2S,3S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154676972
6-[5-[[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154676973
6-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154676975
2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 154676987
2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 154676993
6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154676998
6-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol
CID 154677006
6-[5-[(E)-[(1S,2S,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677011
6-[5-[(Z)-[(1R,2R,5R)-6,6-difluoro-2-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677015
6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
CID 154677020
2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 154677023

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol (CID 154677041) is 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is C[C@@]12C=C[C@@H](N1)[C@H](F)[C@@H](Oc1cnc(-c3cc4ccncc4cc3O)cn1)C2.
What is the InChIKey of 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is BUMWVOJQNPTTMJ-KYPFXXDHSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-21-4-2-15(26-21)20(22)18(8-21)28-19-11-24-16(10-25-19)14-6-12-3-5-23-9-13(12)7-17(14)27/h2-7,9-11,15,18,20,26-27H,8H2,1H3/t15-,18+,20+,21+/m1/s1.
What are the key properties of 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 378.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1R,3S,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).